!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26932.779386
!DATE
PBC    7.4125    7.4125    7.4125   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Fe       7.412523997    7.412523997    3.706261998 CORE 0      fe      Fe  1.971
Fe       7.412523997    3.706261998    7.412523997 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.706261998    3.706261998 CORE 0      fe      Fe  1.971
Fe       3.706261998    7.412523997    7.412523997 CORE 0      fe      Fe  1.971
Fe       3.706261998    7.412523997    3.706261998 CORE 0      fe      Fe  1.971
Fe       3.706261998    3.706261998    7.412523997 CORE 0      fe      Fe  1.971
Fe       3.706261998    3.706261998    3.706261998 CORE 0      fe      Fe  1.971
Fe       1.850246736    1.850246736    1.850246736 CORE 0      fe      Fe  1.971
Fe       1.850246736    1.850246736    5.562277260 CORE 0      fe      Fe  1.971
Fe       1.850246736    5.562277260    1.850246736 CORE 0      fe      Fe  1.971
Fe       1.850246736    5.562277260    5.562277260 CORE 0      fe      Fe  1.971
Fe       5.562277260    1.850246736    1.850246736 CORE 0      fe      Fe  1.971
Fe       5.562277260    1.850246736    5.562277260 CORE 0      fe      Fe  1.971
Fe       5.562277260    5.562277260    1.850246736 CORE 0      fe      Fe  1.971
Fe       5.562277260    5.562277260    5.562277260 CORE 0      fe      Fe  1.971
O        1.845883429    1.845883429    7.412523997 CORE 0      o       O   0.513
O        1.851623907    1.851623907    3.706261998 CORE 0      o       O   0.513
O        1.845883429    5.566640568    7.412523997 CORE 0      o       O   0.513
O        1.851623907    5.560900090    3.706261998 CORE 0      o       O   0.513
O        5.566640568    1.845883429    7.412523997 CORE 0      o       O   0.513
O        5.560900090    1.851623907    3.706261998 CORE 0      o       O   0.513
O        5.566640568    5.566640568    7.412523997 CORE 0      o       O   0.513
O        5.560900090    5.560900090    3.706261998 CORE 0      o       O   0.513
O        7.412523997    1.845883429    1.845883429 CORE 0      o       O   0.513
O        7.412523997    1.845883429    5.566640568 CORE 0      o       O   0.513
O        7.412523997    5.566640568    1.845883429 CORE 0      o       O   0.513
O        7.412523997    5.566640568    5.566640568 CORE 0      o       O   0.513
O        3.706261998    1.851623907    1.851623907 CORE 0      o       O   0.513
O        3.706261998    1.851623907    5.560900090 CORE 0      o       O   0.513
O        3.706261998    5.560900090    1.851623907 CORE 0      o       O   0.513
O        3.706261998    5.560900090    5.560900090 CORE 0      o       O   0.513
O        1.845883429    7.412523997    1.845883429 CORE 0      o       O   0.513
O        1.845883429    7.412523997    5.566640568 CORE 0      o       O   0.513
O        1.851623907    3.706261998    1.851623907 CORE 0      o       O   0.513
O        1.851623907    3.706261998    5.560900090 CORE 0      o       O   0.513
O        5.566640568    7.412523997    1.845883429 CORE 0      o       O   0.513
O        5.566640568    7.412523997    5.566640568 CORE 0      o       O   0.513
O        5.560900090    3.706261998    1.851623907 CORE 0      o       O   0.513
O        5.560900090    3.706261998    5.560900090 CORE 0      o       O   0.513
end
end
